4-Chloro-1-(4-chlorophenyl)-5-(2,6-difluoro-4-methylphenyl)-1H-imidazole

ID: ALA4096719

Chembl Id: CHEMBL4096719

PubChem CID: 137654102

Max Phase: Preclinical

Molecular Formula: C16H10Cl2F2N2

Molecular Weight: 339.17

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(F)c(-c2c(Cl)ncn2-c2ccc(Cl)cc2)c(F)c1

Standard InChI:  InChI=1S/C16H10Cl2F2N2/c1-9-6-12(19)14(13(20)7-9)15-16(18)21-8-22(15)11-4-2-10(17)3-5-11/h2-8H,1H3

Standard InChI Key:  BGUMRDPRUMGGKQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4096719

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 339.17

Molecular Weight (Monoisotopic): 338.0189

AlogP: 5.43

#Rotatable Bonds: 2

Polar Surface Area: 17.82

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.70

CX LogP: 5.53

CX LogD: 5.53

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.61

Np Likeness Score: -1.23

References

1. Cornec AS, Monti L, Kovalevich J, Makani V, James MJ, Vijayendran KG, Oukoloff K, Yao Y, Lee VM, Trojanowski JQ, Smith AB, Brunden KR, Ballatore C..  (2017)  Multitargeted Imidazoles: Potential Therapeutic Leads for Alzheimer's and Other Neurodegenerative Diseases.,  60  (12): [PMID:28530811] [10.1021/acs.jmedchem.7b00475]

Source

Source(1):

• Scientific Literature